(1R,5S)-3-(2-methoxy-2,2-dithiophen-2-ylethyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane

C20H28NOS2+ — CID 11156054

IUPAC(1R,5S)-3-(2-methoxy-2,2-dithiophen-2-ylethyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
SMILESCOC(CC1C[C@H]2CC[C@@H](C1)[N+]2(C)C)(c1cccs1)c1cccs1
InChIInChI=1S/C20H28NOS2/c1-21(2)16-8-9-17(21)13-15(12-16)14-20(22-3,18-6-4-10-23-18)19-7-5-11-24-19/h4-7,10-11,15-17H,8-9,12-14H2,1-3H3/q+1/t15?,16-,17+
InChIKeyHJHOSPLYEQTPKE-ALOPSCKCSA-N
MW362.58 g/mol
LogP5.11
Rot. Bonds5

About (1R,5S)-3-(2-methoxy-2,2-dithiophen-2-ylethyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane

(1R,5S)-3-(2-methoxy-2,2-dithiophen-2-ylethyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane (PubChem CID 11156054) has the molecular formula C20H28NOS2+ and a molecular weight of 362.58 g/mol. Its IUPAC name is (1R,5S)-3-(2-methoxy-2,2-dithiophen-2-ylethyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-3-(2-methoxy-2,2-dithiophen-2-ylethyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
PubChem CID11156054
Molecular FormulaC20H28NOS2+
Molecular Weight362.58 g/mol
Exact Mass362.16
IUPAC Name(1R,5S)-3-(2-methoxy-2,2-dithiophen-2-ylethyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
SMILESCOC(CC1C[C@H]2CC[C@@H](C1)[N+]2(C)C)(c1cccs1)c1cccs1
InChIInChI=1S/C20H28NOS2/c1-21(2)16-8-9-17(21)13-15(12-16)14-20(22-3,18-6-4-10-23-18)19-7-5-11-24-19/h4-7,10-11,15-17H,8-9,12-14H2,1-3H3/q+1/t15?,16-,17+
InChIKeyHJHOSPLYEQTPKE-ALOPSCKCSA-N
XLogP5.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.58
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[(1S,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-dithiophen-2-ylpropanenitrile
CID 11420323
2-(2-iodo-1-methoxy-1-thiophen-2-ylethyl)thiophene
CID 151590579
2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-1,1-bis(3-methylthiophen-2-yl)ethanol
CID 69236307
3-(8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl)-2,2-diphenylpropanenitrile
CID 11582653
3-(2,2-dithiophen-2-ylethenyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane
CID 11488957
3-[(1R,5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]-2,2-diphenylpropanenitrile bromide
CID 46174144
1,1-bis[5-(difluoromethyl)thiophen-2-yl]-2-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]ethanol
CID 69235971
2-(2-methoxy-3-methylbutan-2-yl)thiophene
CID 58481755
methyl 4-[4-[[(1R,5S)-3-(2-hydroxy-2,2-dithiophen-2-ylacetyl)oxy-8-methyl-8-azoniabicyclo[3.2.1]octan-8-yl]methyl]phenyl]butanoate bromide
CID 87743963
N-(2-thiophen-2-ylpropan-2-yl)cyclopentanamine
CID 131153680
4-(2,2-difluoro-2-thiophen-2-ylethyl)piperidine
CID 116840351
1-thiophen-2-ylpropane-1,1-dithiol
CID 154261412

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(2-methoxy-2,2-dithiophen-2-ylethyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-3-(2-methoxy-2,2-dithiophen-2-ylethyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane (CID 11156054) is (1R,5S)-3-(2-methoxy-2,2-dithiophen-2-ylethyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-3-(2-methoxy-2,2-dithiophen-2-ylethyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-3-(2-methoxy-2,2-dithiophen-2-ylethyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane is COC(CC1C[C@H]2CC[C@@H](C1)[N+]2(C)C)(c1cccs1)c1cccs1.
What is the InChIKey of (1R,5S)-3-(2-methoxy-2,2-dithiophen-2-ylethyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane?
The InChIKey is HJHOSPLYEQTPKE-ALOPSCKCSA-N. The full InChI is InChI=1S/C20H28NOS2/c1-21(2)16-8-9-17(21)13-15(12-16)14-20(22-3,18-6-4-10-23-18)19-7-5-11-24-19/h4-7,10-11,15-17H,8-9,12-14H2,1-3H3/q+1/t15?,16-,17+.
What are the key properties of (1R,5S)-3-(2-methoxy-2,2-dithiophen-2-ylethyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane?
(1R,5S)-3-(2-methoxy-2,2-dithiophen-2-ylethyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane has a molecular weight of 362.58 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(2-methoxy-2,2-dithiophen-2-ylethyl)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane is sourced from PubChem (CID 11156054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).